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oai:recercat.cat:2445/1844662025-12-04T20:59:02Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Alemany i Cahner, Pere author Canadell, Enric, 1950- author Pouget, Jean-Paul author 2022-03-28T17:16:22Z 2022-03-28T17:16:22Z 2016-02-22 2022-03-28T17:16:23Z A first-principles DFT study of the electronic structure of the two-chain molecular conductor NMP-TCNQ is reported. It is shown that the charge transfer occurring in this salt is not 1 but 2/3, finally settling the debate concerning the real charge transfer in this molecular metal. These calculations also lead to a simple rationalization of the three different regimes of 2kF and 4kF CDW instabilities occurring in the solid solutions (NMP)x(Phen)1−xTCNQ. Estructura electrònica Teoria del funcional de densitat Conductors orgànics Electronic structure Density functionals Organic conductors First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions